CID 167918

Tetrahydroaldosterone-3-glucuronide

Structural Information

Molecular Formula
C27H40O11
SMILES
C[C@]12CCC(CC1CCC3C2[C@@H]4CC5(C3CC[C@@H]5C(=O)CO)C(O4)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18?,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1
InChIKey
CGIURIOFMWUPSV-RUQPETGGSA-N
Compound name
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-11-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

26
Patents

540.2571 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26438 217.9
[M+Na]+ 563.24632 218.0
[M+NH4]+ 558.29092 223.2
[M+K]+ 579.22026 219.2
[M-H]- 539.24982 217.0
[M+Na-2H]- 561.23177 209.1
[M]+ 540.25655 216.9
[M]- 540.25765 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe